2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

C19H22ClN3O4 — CID 111038214

IUPAC2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1OC
InChIInChI=1S/C19H22ClN3O4/c1-24-15-4-3-13(11-16(15)25-2)23-19(21)22-6-5-12-9-14(20)18-17(10-12)26-7-8-27-18/h3-4,9-11H,5-8H2,1-2H3,(H3,21,22,23)
InChIKeyGQOZBVIEHWLXAP-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111038214) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111038214
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1OC
InChIInChI=1S/C19H22ClN3O4/c1-24-15-4-3-13(11-16(15)25-2)23-19(21)22-6-5-12-9-14(20)18-17(10-12)26-7-8-27-18/h3-4,9-11H,5-8H2,1-2H3,(H3,21,22,23)
InChIKeyGQOZBVIEHWLXAP-UHFFFAOYSA-N
XLogP3.10
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111038183
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111059347
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201226
1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111809179
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111038214) is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1OC.
What is the InChIKey of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is GQOZBVIEHWLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-24-15-4-3-13(11-16(15)25-2)23-19(21)22-6-5-12-9-14(20)18-17(10-12)26-7-8-27-18/h3-4,9-11H,5-8H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 391.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111038214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).